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NCID-ZINC01718296

 MMsINC code: MMs02343678
Type: Ionized
Formula: C7H4BrINO2-
SMILES:   Ic1cc(Br)cc(C(=O)[O-])c1N
InChI:   InChI=1/C7H5BrINO2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,10H2,(H,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.0259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.922 g/mol  logS: -3.41752  SlogP: 0.9994  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.62073e-08  Sterimol/B1: 2.35794  Sterimol/B2: 2.35806  Sterimol/B3: 3.17605
  Sterimol/B4: 7.24687  Sterimol/L: 10.4321 
 
 Surface and Volume Properties
  Accessible surface: 373.925  Positive charged surface: 89.487  Negative charged surface: 284.438  Volume: 184.5
  Hydrophobic surface: 257.028  Hydrophilic surface: 116.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02343677
NCID-ZINC01718296